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CHANGELOG.md

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Changelog

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[3.2.1] - 2023-06-29

Changed

  • More docstring about the code from pymatgen code for the POTCAR metadata parser.
  • Changed from node 12 to 16 for the Github Actions.

[3.2.0] - 2023-06-05

Added

  • Added a way to parse generalized k-point grid, where the generators are typically used.
  • POTCAR metadata parser from pymatgen to not having to install pymatgen as dependency.

Changed

  • Bugfix in the partial density of states parsing from DOSCAR.
  • Improved detection of a successful VASP start (not full execution).
  • Moved to a toml description of the package.
  • Changed contact info for maintainer.
  • Dependencies of the tests and pre-commit extras follow versions of aiida-vasp and aiida-core. Except for this release where we use a more recent pylint>=2.15.

Removed

  • Future and past dependency. Old backwards compatibility for Python 2 that was dormant in the code.

[3.1.0] - 2022-05-27

Added

  • Added NBANDS to run_status.
  • Added entry bandocc to the stream parser to be notified if the topmost band is occupied.

[3.0.0] - 2022-05-24

Added

  • Added CHGCAR parser which dumps data in numpy arrays.
  • Added EIGENVAL and DOSCAR parser.

Changed

  • Removed symmetry output. What remains is the number of space group operations, original cell type and symmetrized cell type.
  • Fixed parsing of wildcard or N/A containing entries.
  • Various other bugfixes.

[2.0.1] - 2021-01-23

Changed

  • Fixed the check for the truncated xml file that contained a bug.

[2.0.0] - 2021-01-04

Added

  • Posibility to return multiple total energy types.
  • Posibility to parse the total energies for each electronic step. Since the total energy array for ionic and electronic steps is staggered,, we flatten it and supply an additional array with key electronic_steps where each entry indicates how many electronic steps was performed for each ionic step. Using this, the staggered array can be rebuilt.

Changed

  • The return of get_energies is now a dict in order to be able to return multiple energy types.
  • final key for the ionic steps was changed to last.
  • For static runs, there is now only one ionic entry that is returned.

[1.2.0] - 2020-12-29

Added

  • Included additional regex errors for the stream parser
  • Posibility to write cartesian coordinates to the POSCAR
  • Added parsing of additional total energies, all electronic steps and the final which should be similar to the final electronic step without corrections.
  • Parsing of number of electronic steps.
  • Parsing of timing data.
  • Parsing of VASP version.

[1.1.2] - 2020-10-28

Changed

  • Bugfix in the history flag for the stream parser.

Added

  • Property function for the stream parser to return a bool if the xml file was truncated.

[1.1.1] - 2020-09-07

Changed

  • Fixed docstring

[1.1.0] - 2020-08-25

Added

  • Parser for the standard stream of VASP.

[1.0.0] - 2020-06-10

Considered the first stable release.

Added

  • Magnetization from @JPchico
  • Enabled GitHub Actions